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Characterization of the Local Structure in Liquid Water by Various Order Parameters
Characterization of the Local Structure in Liquid Water by Various Order Parameters
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Characterization of the Local Structure in Liquid Water by Various Order Parameters

Duboué-Dijon, Elise ; Laage, Damien

The journal of physical chemistry. B, 2015-07, Vol.119 (26), p.8406-8418 [Periódico revisado por pares]

United States: American Chemical Society

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2
Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations
Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations
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Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations

Duboué-Dijon, Elise ; Mason, Philip E ; Fischer, Henry E ; Jungwirth, Pavel

The journal of physical chemistry. B, 2018-04, Vol.122 (13), p.3296-3306 [Periódico revisado por pares]

American Chemical Society

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3
Dynamical Disorder in the DNA Hydration Shell
Dynamical Disorder in the DNA Hydration Shell
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Dynamical Disorder in the DNA Hydration Shell

Duboué-Dijon, Elise ; Fogarty, Aoife C ; Hynes, James T ; Laage, Damien

Journal of the American Chemical Society, 2016-06, Vol.138 (24), p.7610-7620 [Periódico revisado por pares]

United States: American Chemical Society

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4
Molecular Origin of Distinct Hydration Dynamics in Double Helical DNA and RNA Sequences
Molecular Origin of Distinct Hydration Dynamics in Double Helical DNA and RNA Sequences
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Molecular Origin of Distinct Hydration Dynamics in Double Helical DNA and RNA Sequences

Frezza, Elisa ; Laage, Damien ; Duboué-Dijon, Elise

The journal of physical chemistry letters, 2024-04, Vol.15 (16), p.4351-4358 [Periódico revisado por pares]

United States: American Chemical Society

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5
Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects
Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects
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Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects

Stirnemann, Guillaume ; Duboué-Dijon, Elise ; Laage, Damien

The journal of physical chemistry. B, 2017-12, Vol.121 (49), p.11189-11197 [Periódico revisado por pares]

United States: American Chemical Society

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6
Comparative study of hydration shell dynamics around a hyperactive antifreeze protein and around ubiquitin
Comparative study of hydration shell dynamics around a hyperactive antifreeze protein and around ubiquitin
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Comparative study of hydration shell dynamics around a hyperactive antifreeze protein and around ubiquitin

Duboué-Dijon, Elise ; Laage, Damien

The Journal of chemical physics, 2014-12, Vol.141 (22), p.22D529-22D529 [Periódico revisado por pares]

United States: American Institute of Physics

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7
Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering
Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering
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Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

Martinek, Tomas ; Duboué-Dijon, Elise ; Timr, Štěpán ; Mason, Philip E. ; Baxová, Katarina ; Fischer, Henry E. ; Schmidt, Burkhard ; Pluhařová, Eva ; Jungwirth, Pavel

The Journal of chemical physics, 2018-06, Vol.148 (22), p.222813-222813 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations
Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations
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Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations

Duboué-Dijon, Elise ; Delcroix, Pauline ; Martinez-Seara, Hector ; Hladílková, Jana ; Coufal, Pavel ; Křížek, Tomáš ; Jungwirth, Pavel

The journal of physical chemistry. B, 2018-05, Vol.122 (21), p.5640-5648 [Periódico revisado por pares]

United States: American Chemical Society

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9
Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics
Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics
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Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics

Mason, Philip E ; Jungwirth, Pavel ; Duboué-Dijon, Elise

The journal of physical chemistry letters, 2019-06, Vol.10 (12), p.3254-3259 [Periódico revisado por pares]

United States: American Chemical Society

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10
Origins of the non-exponential reorientation dynamics of nanoconfined water
Origins of the non-exponential reorientation dynamics of nanoconfined water
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Origins of the non-exponential reorientation dynamics of nanoconfined water

Fogarty, Aoife C ; Duboué-Dijon, Elise ; Laage, Damien ; Thompson, Ward H

The Journal of chemical physics, 2014-11, Vol.141 (18), p.18C523-18C523 [Periódico revisado por pares]

United States: American Institute of Physics

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